Synthesis and reactivity of the apically functionalized (pseudo)macrobicyclic iron(<scp>ii</scp>) tris-dioximates and their hybrid phthalocyaninatoclathrochelate derivatives comprising reactive and vector terminal groups

Chuprin, Alexander S.; Dudkin, Semyon V.; Belova, Svetlana A.; Lebed, Ekaterina G.; Dorovatovskii, Pavel V.; Вологжанина, Анна В.; Voloshin, Yan Z.

doi:10.1039/d2nj01560a

Cited by 5 publications

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“…Cage complexes with encapsulated transition d -metal ion containing the derivatives of Fe, Ni or Co (e.g., clathrochelates , ) were synthesized, − among which, the macrobicyclic cobalt(II) tris-α-dioximates (Scheme ) allow the fabrication of a broad and interesting family of metal complexes. Such complexes have been highlighted , due to their efficiency as both homogeneous − and immobilized − electrocatalysts for hydrogen production.…”

Section: Introductionmentioning

confidence: 99%

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

Corcho-Valdes,

Ponce de Leon-Cabrera,

Padron-Ramirez

et al. 2023

J. Phys. Chem. A

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The energetic demands of modern society for clean energy vectors, such as H 2 , have caused a surge in research associated with homogeneous and immobilized electrocatalysts that may replace Pt. In particular, clathrochelates have shown excellent electrocatalytic properties for the hydrogen evolution reaction (HER). However, the actual mechanism for the HER catalyzed by these d-metal complexes remains an open debate, which may be addressed via Operando spectroelectrochemistry. The prediction of electrochemical properties via density functional theory (DFT) needs access to thermodynamic functions, which are only available after Hessian calculations. Unfortunately, there is a notable lack in the current literature regarding the precise evaluation of vibrational spectra of such complexes, given their structural complexity and the associated tangled IR spectra. In this work, we have performed a detailed theoretical and experimental analysis in a family of Co(II) clathrochelates, in order to establish univocally their IR pattern, and also the calculation methodology that is adequate for such predictions. In summary, we have observed the presence of multiple common bands shared by this clathrochelate family, using the B3LYP functional, the LANL2DZ basis, and effective core potentials (ECP) for heavy atoms. The most important issue addressed in this article was therefore related to the detailed assignment of the fingerprint associated with cobalt(II) clathrochelates, which is a challenging endeavor due to the crowded nature of their spectra.

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Section: Introductionmentioning

confidence: 99%

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

Corcho-Valdes,

Ponce de Leon-Cabrera,

Padron-Ramirez

et al. 2023

J. Phys. Chem. A

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⁵⁷Fe Mössbauer and DFT study of the electronic and spatial structures of the iron(ii) (pseudo)clathrochelates: the effect of ligand field strength

Balatskiy

Chuprin

Dudkin

et al. 2023

Phys. Chem. Chem. Phys.

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Multistep synthesis and X-ray structures of carboxyl-terminated hybrid iron(ii) phthalocyaninatoclathrochelates and their postsynthetic transformation into polytopic carboranyl-containing derivatives

et al. 2023

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Synthesis and reactivity of the apically functionalized (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid phthalocyaninatoclathrochelate derivatives comprising reactive and vector terminal groups

Abstract: Binuclear FeII, ZrIV(HfIV)-containing phthalocyaninatoclathrochelates with terminal reactive formyl group were prepared using three synthetic approaches, (i) the direct template condensation of appropriate chelating and capping ligand synthons on the iron(II)...

Cited by 5 publications

References 66 publications

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

⁵⁷Fe Mössbauer and DFT study of the electronic and spatial structures of the iron(ii) (pseudo)clathrochelates: the effect of ligand field strength

Multistep synthesis and X-ray structures of carboxyl-terminated hybrid iron(ii) phthalocyaninatoclathrochelates and their postsynthetic transformation into polytopic carboranyl-containing derivatives

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Synthesis and reactivity of the apically functionalized (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid phthalocyaninatoclathrochelate derivatives comprising reactive and vector terminal groups

Abstract: Binuclear FeII, ZrIV(HfIV)-containing phthalocyaninatoclathrochelates with terminal reactive formyl group were prepared using three synthetic approaches, (i) the direct template condensation of appropriate chelating and capping ligand synthons on the iron(II)...

Cited by 5 publications

References 66 publications

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

Precise Fingerprint Determination of Vibrational Infrared Spectra in a Series of Co(II) Clathrochelates through Experimental and Theoretical Analyses

57Fe Mössbauer and DFT study of the electronic and spatial structures of the iron(ii) (pseudo)clathrochelates: the effect of ligand field strength

Multistep synthesis and X-ray structures of carboxyl-terminated hybrid iron(ii) phthalocyaninatoclathrochelates and their postsynthetic transformation into polytopic carboranyl-containing derivatives

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⁵⁷Fe Mössbauer and DFT study of the electronic and spatial structures of the iron(ii) (pseudo)clathrochelates: the effect of ligand field strength